2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone

C19H27N3O5S — CID 92612370

IUPAC2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1C(=O)N1CCN(C(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H27N3O5S/c1-20(15-7-12-28(25,26)14-15)13-18(23)21-8-10-22(11-9-21)19(24)16-5-3-4-6-17(16)27-2/h3-6,15H,7-14H2,1-2H3/t15-/m1/s1
InChIKeyLNJPGTFKYPDSGB-OAHLLOKOSA-N
MW409.51 g/mol
LogP0.10
Rot. Bonds5

About 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone

2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone (PubChem CID 92612370) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
PubChem CID92612370
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC Name2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1C(=O)N1CCN(C(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H27N3O5S/c1-20(15-7-12-28(25,26)14-15)13-18(23)21-8-10-22(11-9-21)19(24)16-5-3-4-6-17(16)27-2/h3-6,15H,7-14H2,1-2H3/t15-/m1/s1
InChIKeyLNJPGTFKYPDSGB-OAHLLOKOSA-N
XLogP0.10
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 109003360
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone
CID 163315452
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 51224502
1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 109001842
(1,1-dioxo-1,4-thiazinan-4-yl)-(2-methoxyphenyl)methanone
CID 110721382
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
CID 99810570
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone
CID 43797743
(4-cyclopentylpiperazin-1-yl)-(2-methoxyphenyl)methanone
CID 796432
2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethoxy]benzoic acid
CID 20993517
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(2S)-2-phenylazetidin-1-yl]ethanone
CID 94468019
(2-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 5149560
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7485759

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone (CID 92612370) is 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone is COc1ccccc1C(=O)N1CCN(C(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone?
The InChIKey is LNJPGTFKYPDSGB-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-20(15-7-12-28(25,26)14-15)13-18(23)21-8-10-22(11-9-21)19(24)16-5-3-4-6-17(16)27-2/h3-6,15H,7-14H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone?
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone has a molecular weight of 409.51 g/mol, XLogP of 0.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 92612370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).